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Terephthalic acid, dodecyl 4-octyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Terephthalic acid, dodecyl 4-octyl ester
SpectraBase Compound ID ETWBpMMRi25
InChI InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-16-23-31-27(29)24-19-21-25(22-20-24)28(30)32-26(17-6-3)18-8-5-2/h19-22,26H,4-18,23H2,1-3H3
InChIKey VDDWUHJUIUKUFJ-UHFFFAOYSA-N
Mol Weight 446.7 g/mol
Molecular Formula C28H46O4
Exact Mass 446.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8h8o1e2HA5y
Name Terephthalic acid, dodecyl 4-octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-16-23-31-27(29)24-19-21-25(22-20-24)28(30)32-26(17-6-3)18-8-5-2/h19-22,26H,4-18,23H2,1-3H3
InChIKey VDDWUHJUIUKUFJ-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C1=CC(=CC=C1C(OC(CCCC)CCC)=O)C(OCCCCCCCCCCCC)=O